Abstract
New analytical gradients of the electronic energy of a confined molecular system within the extreme-pressure continuum model are presented and applied to the study of the equilibrium geometries of linear chains of hydrogen molecules nH2 under pressures. The decrease in inter- and intramolecular H-H distances with the increase in the pressure has been studied up to 80 GPa. We have also shown that the compression of the bond-lengths can be interpreted in terms of the effect of the confining potential of the electron density of the molecular systems.
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